Physical Sciences Division Staff Awards & Honors

September 2013

Scientists Write Book on Answering the Challenges of Clean Energy with Molecular Modeling

Researchers at Pacific Northwest National Laboratory contributed chapters and the cover art to Applications of Molecular Modeling to Challenges in Clean Energy, published by the American Chemical Society. The cover artwork depicts the potential of carbonate minerals to remove sulfur dioxide, a troubling compound in the quest for clean energy. Enlarge Image

Congratulations to the scientists at Pacific Northwest
National Laboratory for their outstanding contributions toward Applications of Molecular Modeling to
Challenges in Clean Energy. This 245-page book, published by the American
Chemical Society, is based on invited talks from a multi-day symposium at the society's
2012 spring meeting. The peer-reviewed book focuses on using computational
modeling to answer fundamental questions in catalysis, biofuels, and other
sustainable solutions.

Niranjan Govind
at PNNL and George Fitzgerald at Accelrys, Inc. organized the ACS symposium and
edited the book. Govind, who works in the Environmental Molecular Sciences
Laboratory, develops methods and algorithms in electronic structure theory and
applies these theories to real-world problems.

Vanda Glezakou
and B. Peter McGrail, PNNL, discuss
computational studies of the chemical processes involved in wet supercritical
carbon dioxide, which is used in carbon sequestration. Their 18-page chapter focuses
on bonds breaking and forming as the fluid interacts with mineral surfaces and
other solids. See Chapter 3, "Density Functional Simulations as a Tool to Probe
Molecular Interactions in Wet Supercritical CO2."

Yeohoon Yoon,
PNNL, explains carbon dioxide's behavior on the surface of rutile TiO2(110).
He also covers the role of oxygen vacancy defects in changing carbon dioxide's
performance, providing a fundamental understanding of a topic with implications
in carbon sequestration and fuel production. His 15-page chapter shows how
these insights were obtained using dispersion-corrected density functional
theory and ab initio molecular dynamics. See Chapter 4,
"Characterization of CO2 Behavior on Rutile TiO2(110)
Surface."

Ming-Hsun
Ho, Shentan Chen, Roger Rousseau, Michel Dupuis, R. Morris Bullock, and
Simone Raugei, PNNL, show how their nickel-based catalysts, inspired by fast
and efficient enzymes, produce dihydrogen at speeds comparable to those of bio-processes.
Their 22-page chapter is based on their research at the Center for Molecular Electrocatalysis,
an Energy Frontier Research Center led by the national laboratory. See Chapter
6, "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen
Production."

In addition, Vanda Glezakou provided the artwork that graces
the book's cover. The image, based on her work and that of PNNL's H. Todd Schaef, depicts the potential
of carbonate minerals to remove sulfur dioxide, a troubling compound in the
quest for clean energy. The image was created by Cortland Johnson, also from PNNL.